(5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H11ClN2O3S2 — CID 5350615

About (5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5350615) has the molecular formula C18H11ClN2O3S2 and a molecular weight of 402.88 g/mol. Its IUPAC name is (5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5350615
• Molecular Formula: C18H11ClN2O3S2
• Molecular Weight: 402.88 g/mol
• Exact Mass: 401.99
• IUPAC Name: (5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\C=C\c2ccccc2Cl)SC(=S)N1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C18H11ClN2O3S2/c19-15-6-2-1-4-12(15)5-3-7-16-17(22)20(18(25)26-16)13-8-10-14(11-9-13)21(23)24/h1-11H/b5-3+,16-7+
• InChIKey: ZIBPTSFCJXVTRF-FWPHUCDGSA-N
• XLogP: 5.21
• TPSA: 63.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.88
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5350615) is (5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\C=C\c2ccccc2Cl)SC(=S)N1c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ZIBPTSFCJXVTRF-FWPHUCDGSA-N. The full InChI is InChI=1S/C18H11ClN2O3S2/c19-15-6-2-1-4-12(15)5-3-7-16-17(22)20(18(25)26-16)13-8-10-14(11-9-13)21(23)24/h1-11H/b5-3+,16-7+.

What are the key properties of (5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 402.88 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5350615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).